chempirical

3-Cyclohexenylmethyl 3-cyclohexenecarboxylate

C14H20O2CAS 2611-00-9220.31 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C14H20O2
Molar mass
220.31 g/mol
Exact mass
220.1463 Da
Boiling point
152–153 °C (at 7 Torr)
logP
3.24Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
2611-00-9
SMILES
O=C(OCC1CC=CCC1)C1CC=CCC1
InChIKey
FJPFRSQDAFMEKD-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-3,5,12-13H,4,6-11H2

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Names and synonyms

9 names
  • 3-Cyclohexene-1-carboxylic acid, 3-cyclohexen-1-ylmethyl ester
  • Diene 221
  • 3-Cyclohexen-1-ylmethyl 3-cyclohexenecarboxylate
  • 1,2,5,6-Tetrahydrobenzyl 1,2,5,6-tetrahydrobenzoate
  • NSC 49615
  • 3-Cyclohexenylmethyl 3′-cyclohexene-1-carboxylate
  • 3-Cyclohexenylmethyl 3-cyclohexene-1-carboxylate
  • 3-Cyclohexene-1-carboxylic acid 3-cyclohexenylmethyl ester
  • (Cyclohex-3-en-1-yl)methyl cyclohex-3-ene-1-carboxylate

Work with 3-Cyclohexenylmethyl 3-cyclohexenecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 4-cyclohexenecarboxylate6493-77-257 % similar Ethyl cyclopent-3-enecarboxylate21622-01-544 % similar 3-Cyclohexene-1-carboxylic acid4771-80-644 % similar (1R)-3-Cyclohexene-1-carboxylic acid5709-98-844 % similar Diglycidyl tetrahydrophthalate21544-03-638 % similar 3,4-Epoxycyclohexylmethyl-3',4'-epoxycyclohexane carboxylate2386-87-038 % similar 1,1′-[1,4-Cyclohexanediylbis(methylene)] bis(2-ethylhexanoate)53148-32-638 % similar 2-Octenylsuccinic anhydride42482-06-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Dimethylbenzylcarbinyl butyrate10094-34-5 1-Adamantyl methacrylate16887-36-8 2,5-Di-tert-butyl-1,4-benzoquinone2460-77-7 2-Methyl-2-adamantyl acrylate249562-06-9 8-Phenyloctanoic acid26547-51-3 4-(Heptyloxy)benzaldehyde27893-41-0 3,5-Di-tert-butyl-1,2-benzoquinone3383-21-9 Dicyclopentanyl methacrylate34759-34-7

Elsewhere

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